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Chemical ID: 7258018
Chemical ID:
7258018
Name [?]:
4-cyano-N-(3,4-dichlorophenyl)-benzamide
SMILES [?]:
c1cc(ccc1C#N)C(=O)Nc2ccc(c(c2)Cl)Cl
InChi [?]:
InChI=1/C14H8Cl2N2O/c15-12-6-5-11(7-13(12)16)18-14(19)10-3-1-9(8-17)2-4-10/h1-7H,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,13,14,17,7,6,3,12,15,16,9,19,18,8,11,10/E:(1,2)(3,4)/rA:19nCCCCCCCNCONCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8Cl2N2O |
All Atoms: | 27 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79093 |
Area: | 483.098 |
Solvation: | -2.28652 |
Coulombic: | -26.4036 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 291.132 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.96 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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